1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium

C28H33N2+ — CID 140636161

IUPAC1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium
SMILESCc1ccc(-c2n(-c3ccccc3)c3ccccc3[n+]2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H33N2/c1-20-17-18-22(23(19-20)27(2,3)4)26-29(21-13-9-8-10-14-21)24-15-11-12-16-25(24)30(26)28(5,6)7/h8-19H,1-7H3/q+1
InChIKeyKIUBVIJEGRKSLO-UHFFFAOYSA-N
MW397.59 g/mol
LogP6.95
Rot. Bonds2

About 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium

1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium (PubChem CID 140636161) has the molecular formula C28H33N2+ and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium.

Molecular Properties

Compound Name1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium
PubChem CID140636161
Molecular FormulaC28H33N2+
Molecular Weight397.59 g/mol
Exact Mass397.26
IUPAC Name1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium
SMILESCc1ccc(-c2n(-c3ccccc3)c3ccccc3[n+]2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H33N2/c1-20-17-18-22(23(19-20)27(2,3)4)26-29(21-13-9-8-10-14-21)24-15-11-12-16-25(24)30(26)28(5,6)7/h8-19H,1-7H3/q+1
InChIKeyKIUBVIJEGRKSLO-UHFFFAOYSA-N
XLogP6.95
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.59
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butyl-5-methylphenyl)-3-phenylbenzimidazol-1-ium;1-tert-butyl-2-(2-tert-butylphenyl)-3-phenylbenzimidazol-1-ium;methane
CID 158853456
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 153276083
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777
2-methyl-9-phenylcarbazole
CID 59552741
6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
CID 90380674
6-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzoxazole
CID 159581509
1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
CID 123805851
9,11,11-trimethyl-5-phenylindeno[1,2-b]carbazole
CID 71250183
3-(2-tert-butylphenyl)-9-phenylcarbazole
CID 165169210
2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 159508303
2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium
CID 158993056

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium?
The IUPAC name of 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium (CID 140636161) is 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium.
What is the SMILES notation for 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium?
The canonical SMILES for 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium is Cc1ccc(-c2n(-c3ccccc3)c3ccccc3[n+]2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium?
The InChIKey is KIUBVIJEGRKSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2/c1-20-17-18-22(23(19-20)27(2,3)4)26-29(21-13-9-8-10-14-21)24-15-11-12-16-25(24)30(26)28(5,6)7/h8-19H,1-7H3/q+1.
What are the key properties of 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium?
1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium has a molecular weight of 397.59 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium is sourced from PubChem (CID 140636161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).